Cleomycin B2
[CAS# 76741-88-3]

Identification

• Name: Cleomycin B2
• Synonyms: [2-[2-[2-[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Oxo-Propyl)Amino]-3-Oxo-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[4-[[2-[2-[4-[4-(4-Guanidinobutylcarbamoyl)Thiazol-2-Yl]Thiazol-2-Yl]Ethylamino]-1-(2-Hydroxycyclopropyl)-2-Oxo-Ethyl]Amino]-2-Hydroxy-1,3-Dimethyl-4-Oxo-Butyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Oxo-Propoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-3-Yl]Oxy-3,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-4-Yl] Carbamate; Carbamic Acid [2-[[2-[2-[[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Oxopropyl)Amino]-3-Oxopropyl]-5-Methyl-4-Pyrimidinyl]-Oxomethyl]Amino]-3-[[4-[[2-[2-[4-[4-[(4-Guanidinobutylamino)-Oxomethyl]-2-Thiazolyl]-2-Thiazolyl]Ethylamino]-1-(2-Hydroxycyclopropyl)-2-Oxoethyl]Amino]-2-Hydroxy-1,3-Dimethyl-4-Oxobutyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Oxopropoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)-3-Tetrahydropyranyl]Oxy]-3,5-Dihydroxy-6-(Hydroxymethyl)-4-Tetrahydropyranyl] Ester; Carbamic Acid [2-[2-[2-[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Keto-Propyl)Amino]-3-Keto-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[4-[[2-[2-[4-[4-(4-Guanidinobutylcarbamoyl)Thiazol-2-Yl]Thiazol-2-Yl]Ethylamino]-1-(2-Hydroxycyclopropyl)-2-Keto-Ethyl]Amino]-2-Hydroxy-4-Keto-1,3-Dimethyl-Butyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Keto-Propoxy]-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-3-Yl]Oxy-3,5-Dihydroxy-6-Methylol-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₅₆H₈₄N₂₀O₂₁S₂
• Molecular Weight: 1437.52
• CAS Registry Number: 76741-88-3
• SMILES: C1=C([NH]C=N1)C(OC2OC(C(O)C(O)C2OC3OC(C(O)C(OC(=O)N)C3O)CO)CO)C(NC(=O)C4=C(C(=NC(=N4)C(NCC(N)C(=O)N)CC(=O)N)N)C)C(=O)NC(C(O)C(C(=O)NC(C5C(O)C5)C(=O)NCCC6=NC(=CS6)C7=NC(=CS7)C(=O)NCCCCN=C(N)N)C)C
• InChI: 1S/C56H84N20O21S2/c1-19-33(73-46(76-44(19)59)24(11-31(58)80)68-12-23(57)45(60)86)50(90)75-35(41(25-13-64-18-69-25)95-54-43(39(84)37(82)29(14-77)94-54)96-53-40(85)42(97-56(63)92)38(83)30(15-78)93-53)51(91)70-21(3)36(81)20(2)47(87)74-34(22-10-28(22)79)49(89)66-9-6-32-71-27(17-98-32)52-72-26(16-99-52)48(88)65-7-4-5-8-67-55(61)62/h13,16-18,20-24,28-30,34-43,53-54,68,77-79,81-85H,4-12,14-15,57H2,1-3H3,(H2,58,80)(H2,60,86)(H2,63,92)(H,64,69)(H,65,88)(H,66,89)(H,70,91)(H,74,87)(H,75,90)(H2,59,73,76)(H4,61,62,67)
• InChIKey: XPYHAZSXGPLDMD-UHFFFAOYSA-N

Properties

• Density: 1.839g/cm³ (Cal.)